ChemSpider 2D Image | 4,5-EPOXYPENTYL-BETA-D-XYLOSIDE | C10H18O6

4,5-EPOXYPENTYL-β-D-XYLOSIDE

  • Molecular FormulaC10H18O6
  • Average mass234.246 Da
  • Monoisotopic mass234.110336 Da
  • ChemSpider ID4450159
  • defined stereocentres - 5 of 5 defined stereocentres


More details:






Validated by Experts, Validated by Users, Non-Validated, Removed by Users

3-[(2R)-2-Oxiranyl]propyl β-D-xylopyranoside [ACD/IUPAC Name]
3-[(2R)-2-Oxiranyl]propyl-β-D-xylopyranosid [German] [ACD/IUPAC Name]
4,5-EPOXYPENTYL-β-D-XYLOSIDE
β-D-Xylopyranoside de 3-[(2R)-2-oxiranyl]propyle [French] [ACD/IUPAC Name]
β-D-Xylopyranoside, 3-[(2R)-oxiranyl]propyl [ACD/Index Name]
C5X

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 410.2±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 76.5±6.0 kJ/mol
Flash Point: 201.9±28.7 °C
Index of Refraction: 1.544
Molar Refractivity: 54.0±0.4 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 0.00
ACD/LogD (pH 5.5): -0.48
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 13.07
ACD/LogD (pH 7.4): -0.48
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 13.07
Polar Surface Area: 92 Å2
Polarizability: 21.4±0.5 10-24cm3
Surface Tension: 58.8±5.0 dyne/cm
Molar Volume: 171.0±5.0 cm3

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  -1.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  376.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  129.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.68E-008  (Modified Grain method)
    Subcooled liquid VP: 1.86E-007 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2.274e+005
       log Kow used: -1.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Epoxides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.23E-015  atm-m3/mole
   Group Method:   6.43E-023  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.277E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.05  (KowWin est)
  Log Kaw used:  -13.299  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.249
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0701
   Biowin2 (Non-Linear Model)     :   0.0007
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1354  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8689  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7530
   Biowin6 (MITI Non-Linear Model):   0.3937
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4978
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  2.48E-005 Pa (1.86E-007 mm Hg)
  Log Koa (Koawin est  ): 12.249
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.121 
       Octanol/air (Koa) model:  0.436 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.814 
       Mackay model           :  0.906 
       Octanol/air (Koa) model:  0.972 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  59.9190 E-12 cm3/molecule-sec
      Half-Life =     0.179 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.142 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.86 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Ka (acid-catalyzed) at 25 deg C :  5.958E-002  L/mol-sec
  Ka Half-Life at pH 7:       3.686  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -1.05 (estimated)

 Volatilization from Water:
    Henry LC:  1.23E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.285E+011  hours   (3.036E+010 days)
    Half-Life from Model Lake : 7.948E+012  hours   (3.312E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.73e-007       4.28         1000       
   Water     39              360          1000       
   Soil      61              720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr




                    

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